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Chemical ID: 6506852
Chemical ID:
6506852
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(c3c(c(sc3N2)C#N)N)c4ccc(cc4)Br)C(=O)C1)C
InChi [?]:
InChI=1/C20H18BrN3OS/c1-20(2)7-12-16(13(25)8-20)15(10-3-5-11(21)6-4-10)17-18(23)14(9-22)26-19(17)24-12/h3-6,15,24H,7-8,23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,17,21,18,20,3,25,13,16,19,4,23,9,6,5,7,8,11,2,22,14,15,12,24,10/E:(1,2)(3,4)(5,6)/rA:26cCCCCCCCCCSCNCNNCCCCCCBrCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d7s10;s4s11;s9;t13;s8;s6;s16;d17;s18;d19;d16s20;s19;s5;d23;s2s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2035 |
Area: | 545.031 |
Solvation: | -2.42225 |
Coulombic: | -40.1096 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 428.347 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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